N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide

C25H31F2N3O4S — CID 41348744

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide (PubChem CID 41348744) has the molecular formula C25H31F2N3O4S and a molecular weight of 507.60 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide
• PubChem CID: 41348744
• Molecular Formula: C25H31F2N3O4S
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C25H31F2N3O4S/c1-6-32-19-12-16(13-20(33-7-2)23(19)34-8-3)24(31)30(11-9-10-29(4)5)25-28-22-18(27)14-17(26)15-21(22)35-25/h12-15H,6-11H2,1-5H3
• InChIKey: JVRPOQNQWUZPMB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide (CID 41348744) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc(OCC)c1OCC.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide?

The InChIKey is JVRPOQNQWUZPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O4S/c1-6-32-19-12-16(13-20(33-7-2)23(19)34-8-3)24(31)30(11-9-10-29(4)5)25-28-22-18(27)14-17(26)15-21(22)35-25/h12-15H,6-11H2,1-5H3.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide has a molecular weight of 507.60 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 41348744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).